[(2E)-penta-2,4-dienyl] 2-methylprop-2-enoate

C9H12O2 — CID 20567330

IUPAC[(2E)-penta-2,4-dienyl] 2-methylprop-2-enoate
SMILESC=C/C=C/COC(=O)C(=C)C
InChIInChI=1S/C9H12O2/c1-4-5-6-7-11-9(10)8(2)3/h4-6H,1-2,7H2,3H3/b6-5+
InChIKeyYWDDJMNCRQNVJQ-AATRIKPKSA-N
MW152.19 g/mol
LogP1.85
Rot. Bonds4

About [(2E)-penta-2,4-dienyl] 2-methylprop-2-enoate

[(2E)-penta-2,4-dienyl] 2-methylprop-2-enoate (PubChem CID 20567330) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is [(2E)-penta-2,4-dienyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(2E)-penta-2,4-dienyl] 2-methylprop-2-enoate
PubChem CID20567330
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name[(2E)-penta-2,4-dienyl] 2-methylprop-2-enoate
SMILESC=C/C=C/COC(=O)C(=C)C
InChIInChI=1S/C9H12O2/c1-4-5-6-7-11-9(10)8(2)3/h4-6H,1-2,7H2,3H3/b6-5+
InChIKeyYWDDJMNCRQNVJQ-AATRIKPKSA-N
XLogP1.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2E)-penta-2,4-dienyl] 2-methylprop-2-enoate?
The IUPAC name of [(2E)-penta-2,4-dienyl] 2-methylprop-2-enoate (CID 20567330) is [(2E)-penta-2,4-dienyl] 2-methylprop-2-enoate.
What is the SMILES notation for [(2E)-penta-2,4-dienyl] 2-methylprop-2-enoate?
The canonical SMILES for [(2E)-penta-2,4-dienyl] 2-methylprop-2-enoate is C=C/C=C/COC(=O)C(=C)C.
What is the InChIKey of [(2E)-penta-2,4-dienyl] 2-methylprop-2-enoate?
The InChIKey is YWDDJMNCRQNVJQ-AATRIKPKSA-N. The full InChI is InChI=1S/C9H12O2/c1-4-5-6-7-11-9(10)8(2)3/h4-6H,1-2,7H2,3H3/b6-5+.
What are the key properties of [(2E)-penta-2,4-dienyl] 2-methylprop-2-enoate?
[(2E)-penta-2,4-dienyl] 2-methylprop-2-enoate has a molecular weight of 152.19 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-penta-2,4-dienyl] 2-methylprop-2-enoate is sourced from PubChem (CID 20567330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).